Characterization of heteroatom distributions in the polar fraction of North Sea oils using high-resolution mass spectrometry

Supplementary data for 10.1016/j.petrol.2019.106563

Mass spectra were measured on a Q Exactive HF at 240k@200 m/z resolution in nanospray-ESI direct infusion using a Advion TriVersa NanoMate source. Broadband mass spectra were generated from SIM-segments using dimspy (https://github.com/computational-metabolomics/dimspy). Peaks were annotated using Formularity v.1.0.0 (10.1021/acs.analchem.7b03318) after internal calibration using a homologous CHN series (identified from preliminary KMD/KM plots). All plots were generated using python 3.6.6 and the plotly graphing library (https://plot.ly/python/).